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| BH分子势能函数研究 | |
| 引用本文： | 朱遵略,马恒,孙金锋.BH分子势能函数研究[J].原子与分子物理学报,2006,23(6):1092-1096. |
| 作者姓名： | 朱遵略 马恒 孙金锋 |
| 作者单位： | 1. 四川大学原子与分子物理研究所,成都,610065;河南师范大学物理与信息工程学院,新乡,453007 2. 河南师范大学物理与信息工程学院,新乡,453007 3. 河南师范大学物理与信息工程学院,新乡,453007;洛阳师范学院物理系,洛阳,471022 |
| 基金项目： | 国家自然科学基金(10574039)，河南师范大学青年科学基金(2005004) |
| 摘 要： | 应用SAC(Symmetry Adapted Cluster)/SAC-CI(Configuration Interaction)方法,采用cc-pVDZ基组,分别对BH分子X1∑ 、B1∑ 和C′1Δ电子态进行了单点扫描计算.在此基础上,拟合得到了基态和C′1Δ态的Murrell-Sorbie函数形式的解析势能函数,同时也计算了这两个电子态的光谱项常数和力常数,并与实验和其它理论结果进行了比较.最后也对具有双极小值的B1∑ 态势能函数进行了简单研究,给出了一些有用的量化信息. |
| 关 键 词： | 激发态 势能函数 SAC/SAC-CI BH |
| 文章编号： | 1000-0364（2006）06-1092-05 |
| 收稿时间： | 2006-06-12 |
| 修稿时间： | 2006-06-12 |
A study of potential energy curves of BH |
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| ZHU Zun-lue,MA Heng,SUN Jin-feng.A study of potential energy curves of BH[J].Journal of Atomic and Molecular Physics,2006,23(6):1092-1096. | |
| Authors: | ZHU Zun-lue MA Heng SUN Jin-feng |
| Institution: | 1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, P. R. Chins; 2. College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007 ,P. R. Chins; 3. Department of physics, Luoyang Normal College, Luoyang 471022,P. R. China |
| Abstract: | The SAC(Symmetry Adapted Cluster)/SAC-CI(Configuration Interaction) method was applied to scan the potential curves for X1∑+、B1∑+ and C′1Δ states with cc-pVDZ basis set. Then the scanned results were fitted to Murrell-Sorbie function and the spectroscopy constants and force constants for ground state and C′1Δ state were also calculated, respectively. The double minimum potential curve for the B1∑+ state was simply studied and some quantitative information about the potential curve was given in this paper. |
| Keywords: | Excited state potential curve SAC/SAC-CI BH |
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